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Fasudil 2-Oxide

CAT: 0572-TRC-F873670-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F873670-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
186544-56-9
Hazard Statement
No Data Available
Smiles
O=S(=O)(N1CCCNCC1)c2cccc3cn(=O)ccc23
Molecular Formula
C14 H17 N3 O3 S
Molecular Weight
307.368
InChI
InChI=1S/C14H17N3O3S/c18-16-9-5-13-12(11-16)3-1-4-14(13)21(19,20)17-8-2-6-15-7-10-17/h1,3-5,9,11,15H,2,6-8,10H2
Additionnal Information
IUPAC name: 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline 2-oxide
Shipping Conditions
Room Temperature

Chemical Information

5-((1,4-Diazepan-1-yl)sulfonyl)isoquinoline 2-oxide
CAS Number186544-56-9
PubChem CID59198206
IUPAC Name5-(1,4-diazepan-1-ylsulfonyl)-2-oxidoisoquinolin-2-ium
Molecular FormulaC14H17N3O3S
Molecular Weight307.37
XLogP0
Topological Polar Surface Area83.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity451
SMILES
C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=C[N+](=C3)[O-]
InChI
InChI=1S/C14H17N3O3S/c18-16-9-5-13-12(11-16)3-1-4-14(13)21(19,20)17-8-2-6-15-7-10-17/h1,3-5,9,11,15H,2,6-8,10H2
InChIKey
INRGCARAPYRIPB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-((1,4-Diazepan-1-yl)sulfonyl)isoquinoline 2-oxide
CAS: 186544-56-9
CID: 59198206
Formula: C14H17N3O3S
MW: 307.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight307.37
XLogP30
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass307.09906259
Monoisotopic Mass307.09906259
Topological Polar Surface Area83.3 Ų
Heavy Atom Count21
Formal Charge0
Complexity451
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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